M.Sc Thesis

M.Sc StudentOizerovich Rachel
SubjectCharacterization of Interfacial Polymerization Membranes
Using Molecular Simulation
DepartmentDepartment of Chemical Engineering
Supervisor ASSOCIATE PROF. Simcha Srebnik
Full Thesis textFull thesis text - English Version


Interfacial Polymerization (IP) is a method for production ultrathin film composite membranes whose main use is in desalination and purification of water, separation of industrial effluents, and waste treatment. The IP process proceeds through an extremely fast reaction that occurs at the interface between two immiscible phases (organic and aqueous). The asymmetric conditions lead to the formation of an inhomogeneous film, whose properties affect its performance. The very fast IP reaction, the small amount of the reaction products and the thin film created, make it difficult to study the kinetics of the IP process experimentally. Therefore, a molecular simulation provides a tool to understand the kinetics and properties of this process which will ultimately improve the membrane performances. 

Our group developed the first molecular simulation of this known procedure, based on the cluster cluster aggregation model. We simulate the formation of polyamide film formed by triacidchloride in an organic phase and diamine in aqueous phase. The simulation proceeds through sequential movement of clusters which, under the right conditions, will aggregate to form larger cluster. During the course of the simulation, particles are periodically added to the box edges in order to maintain constant bulk concentration.

The work focuses on the dependence of film formation on initial monomer concentration. Film morphology, charge distribution, diffusion of monomers and sticking coefficient are analyzed and used to assess the performance of the film based on estimated permeability and mean pore size.